4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3-phenylpropyl)piperidin-4-ol

• ChemBase ID: 339356
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCc1ccccc1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-29-22-11-5-10-21(17-22)24-18-23(30-26-24)19-25(28)12-15-27(16-13-25)14-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-11,17-18,28H,6,9,12-16,19H2,1H3
• InChIKey: KFNDDWGIEPKIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3-phenylpropyl)piperidin-4-ol
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3-phenylpropyl)piperidin-4-ol
• Synonyms: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(3-phenylpropyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7228464
• LogD (pH = 7.4): 2.3842478
• Log P: 3.8340845
• Molar Refractivity: 119.5955 cm^3
• Polarizability: 47.23494 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -5.37
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 7